#------------------------------------------------------------------------------ #$Date: 2021-05-15 03:46:34 +0300 (Sat, 15 May 2021) $ #$Revision: 265230 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562561.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1562561 loop_ _publ_author_name 'Connor, Bridget' 'Smaha, Rebecca' 'Li, Jiayi' 'Gold-Parker, Aryeh' 'Heyer, Alexander' 'Toney, Michael F.' 'Lee, Young' 'Karunadasa, Hemamala I.' _publ_section_title ; Alloying a Single and a Double Perovskite: A Cu+/2+ Mixed-Valence Layered Halide Perovskite with Strong Optical Absorption ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC01159F _journal_year 2021 _chemical_formula_moiety 'Cl8 Cu1.55 In0.45, 4(C4 N)' _chemical_formula_sum 'C16 Cl8 Cu1.55 In0.45 N4' _chemical_formula_weight 681.96 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_primary dual _audit_creation_date 2020-06-26 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-12-13 deposited with the CCDC. 2021-05-14 downloaded from the CCDC. ; _cell_angle_alpha 89.970(6) _cell_angle_beta 76.106(6) _cell_angle_gamma 89.921(5) _cell_formula_units_Z 1 _cell_length_a 7.4458(6) _cell_length_b 7.6348(6) _cell_length_c 15.5065(15) _cell_measurement_reflns_used 5196 _cell_measurement_temperature 300 _cell_measurement_theta_max 26.11 _cell_measurement_theta_min 2.74 _cell_volume 855.71(13) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 300 _diffrn_detector_area_resol_mean 7.39 _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Bruker D8 with PHOTON II detector' _diffrn_measurement_method '\f and \w shutterless scans' _diffrn_radiation_monochromator 'silicon 111' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.7288 _diffrn_reflns_av_R_equivalents 0.0695 _diffrn_reflns_av_unetI/netI 0.0819 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 10976 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 25.930 _diffrn_reflns_theta_max 26.042 _diffrn_reflns_theta_min 2.890 _diffrn_source 'Advanced Light Source, station 12.2.1' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.023 _exptl_absorpt_correction_T_max 0.4293 _exptl_absorpt_correction_T_min 0.2663 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1475 before and 0.0769 after correction. The Ratio of minimum to maximum transmission is 0.6203. The \l/2 correction factor is Not present.' _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.323 _exptl_crystal_description plate _exptl_crystal_F_000 327 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.005 _refine_diff_density_max 0.695 _refine_diff_density_min -0.915 _refine_diff_density_rms 0.241 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 141 _refine_ls_number_reflns 3085 _refine_ls_number_restraints 68 _refine_ls_restrained_S_all 1.105 _refine_ls_R_factor_all 0.1145 _refine_ls_R_factor_gt 0.0905 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1645P)^2^+0.5734P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2586 _refine_ls_wR_factor_ref 0.2790 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2269 _reflns_number_total 3085 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc01159f2.cif _cod_data_source_block g_a _cod_database_code 1562561 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.990 _shelx_estimated_absorpt_t_min 0.871 _olex2_refinement_description ; 1. Shared sites {Cu1, In02} {Cu2, In01} 2. Restrained distances C2-C1 1.54 with sigma of 0.02 C7-C6 1.54 with sigma of 0.02 C5-C6 1.54 with sigma of 0.02 C3-C2 1.54 with sigma of 0.02 C4-C3 1.54 with sigma of 0.02 C7-C8 1.54 with sigma of 0.02 3. Rigid bond restraints C6, C5, N2, C7, C8 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C2, C1, N1, C3, C4 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints C6 \\sim C5 \\sim N2 \\sim C7 \\sim C8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 C2 \\sim C1 \\sim N1 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(Cu1) = Uanis(In02) Uanis(Cu2) = Uanis(In01) 5. Others Sof(Cu1)=0.5*(1-FVAR(2)) Sof(In02)=0.5*FVAR(2) Sof(Cu2)=0.5*(1-FVAR(3)) Sof(In01)=0.5*FVAR(3) ; _shelx_res_file ; TITL g_a.res in P-1 g_a.res created by SHELXL-2018/3 at 20:04:52 on 26-Jun-2020 REM Old TITL g in P-1 REM SHELXT solution in P-1 REM R1 0.277, Rweak 0.020, Alpha 0.070, Orientation as input REM Formula found by SHELXT: C Cl4 In N2 CELL 0.7288 7.4458 7.6348 15.5065 89.97 76.106 89.921 ZERR 1 0.0006 0.0006 0.0015 0.006 0.006 0.005 LATT 1 SFAC C Cl Cu In N DISP C 0.0034 0.0017 11.92 DISP Cl 0.1549 0.1679 719.24 DISP Cu 0.3203 1.3289 5552.02 DISP In -0.6542 1.3759 5944.77 DISP N 0.0065 0.0035 20.58 UNIT 16 8 1.55 0.45 4 DFIX 1.54 C2 C1 DFIX 1.54 C7 C6 DFIX 1.54 C5 C6 DFIX 1.54 C3 C2 DFIX 1.54 C4 C3 DFIX 1.54 C7 C8 DELU C6 C5 N2 C7 C8 DELU C2 C1 N1 C3 C4 SIMU C6 C5 N2 C7 C8 SIMU C2 C1 N1 C3 C4 EADP Cu1 In02 EADP Cu2 In01 EXYZ Cu1 In02 EXYZ Cu2 In01 L.S. 10 PLAN 20 SIZE 0.005 0.04 0.07 TEMP 26.85 LIST 6 fmap 2 acta OMIT 0 1 0 OMIT 0 0 1 OMIT -1 1 1 REM REM REM WGHT 0.164500 0.573400 FVAR 0.79866 0.24544 0.20236 PART 1 IN01 4 0.000000 1.000000 0.500000 30.50000 0.06796 0.06350 = 0.12964 0.00116 -0.03367 0.00124 IN02 4 0.500000 0.500000 0.500000 20.50000 0.06749 0.06422 = 0.13069 -0.00084 -0.03343 0.00169 PART 0 CL1 2 0.575746 0.456333 0.348322 11.00000 0.12913 0.09169 = 0.14662 0.01218 -0.03799 0.00037 CL2 2 0.075650 1.043738 0.348846 11.00000 0.12709 0.09230 = 0.14401 -0.01020 -0.03882 0.00720 CL3 2 0.260559 0.748722 0.481374 11.00000 0.11190 0.16022 = 0.16332 -0.00150 -0.03872 -0.04931 CL4 2 0.757179 0.747523 0.481282 11.00000 0.10903 0.15404 = 0.16615 0.00215 -0.04097 0.04930 N2 5 0.563530 1.027112 0.364190 11.00000 0.14222 0.08763 = 0.12551 -0.00016 -0.02757 0.00227 N1 5 1.067324 0.473585 0.364407 11.00000 0.13620 0.09235 = 0.12688 -0.00241 -0.02963 -0.00286 PART 2 CU1 3 0.500000 0.500000 0.500000 -20.50000 0.06749 0.06422 = 0.13069 -0.00084 -0.03343 0.00169 CU2 3 0.000000 1.000000 0.500000 -30.50000 0.06796 0.06350 = 0.12964 0.00116 -0.03367 0.00124 PART 0 C1 1 1.123435 0.559333 0.281848 11.00000 0.31711 0.18625 = 0.13929 0.02110 -0.03388 0.01411 C5 1 0.608777 0.940591 0.280816 11.00000 0.29920 0.17828 = 0.14564 -0.03032 -0.05112 0.02505 C2 1 1.053767 0.499124 0.203194 11.00000 0.39246 0.37692 = 0.16310 0.03529 -0.08444 -0.00857 C6 1 0.579794 1.027241 0.198969 11.00000 0.43387 0.31059 = 0.16076 -0.03546 -0.10905 0.05867 C7 1 0.721265 0.955724 0.117532 11.00000 0.50326 0.47094 = 0.14409 -0.02951 -0.07238 0.04840 C3 1 1.188082 0.566840 0.120055 11.00000 0.43398 0.49518 = 0.14572 0.01621 -0.05125 -0.00735 C4 1 1.050291 0.514652 0.064539 11.00000 0.51246 0.76009 = 0.19012 0.01188 -0.13584 0.01513 C8 1 0.635522 1.053279 0.049026 11.00000 0.72981 0.60549 = 0.17901 0.02229 -0.07690 0.20187 HKLF 4 REM g_a.res in P-1 REM wR2 = 0.2790, GooF = S = 1.090, Restrained GooF = 1.105 for all data REM R1 = 0.0905 for 2269 Fo > 4sig(Fo) and 0.1145 for all 3085 data REM 141 parameters refined using 68 restraints END WGHT 0.1645 0.5734 REM Highest difference peak 0.695, deepest hole -0.915, 1-sigma level 0.241 Q1 1 0.8538 0.4860 0.3618 11.00000 0.05 0.69 Q2 1 1.1828 0.7679 0.1006 11.00000 0.05 0.66 Q3 1 0.6913 1.2584 0.1027 11.00000 0.05 0.60 Q4 1 0.0941 0.6715 0.4787 11.00000 0.05 0.60 Q5 1 0.7386 1.0333 0.3592 11.00000 0.05 0.59 Q6 1 1.2414 0.5727 0.2130 11.00000 0.05 0.59 Q7 1 0.7495 1.0540 0.2080 11.00000 0.05 0.59 Q8 1 1.0000 0.5000 0.0000 10.50000 0.05 0.55 Q9 1 0.6148 1.1751 0.3861 11.00000 0.05 0.54 Q10 1 0.7467 1.1806 0.1549 11.00000 0.05 0.52 Q11 1 0.3457 0.9740 0.3603 11.00000 0.05 0.52 Q12 1 0.5712 0.9233 -0.0084 11.00000 0.05 0.52 Q13 1 1.0750 0.4283 -0.0126 11.00000 0.05 0.51 Q14 1 0.4292 0.7867 0.5394 11.00000 0.05 0.51 Q15 1 0.7531 1.2471 -0.0009 11.00000 0.05 0.50 Q16 1 0.1872 0.7786 0.4918 11.00000 0.05 0.50 Q17 1 1.1498 0.6981 0.2328 11.00000 0.05 0.48 Q18 1 0.8217 0.6442 0.0807 11.00000 0.05 0.47 Q19 1 0.5634 0.8617 0.2249 11.00000 0.05 0.47 Q20 1 1.0557 0.3779 0.1401 11.00000 0.05 0.47 ; _shelx_res_checksum 5259 _shelx_hkl_file ; -1 0 0 69.49 7.70 -1 0 0 68.69 7.40 1 0 0 84.49 7.80 -2 0 0 1137.19 112.39 -4 0 0 1437.46 135.59 4 0 0 1298.37 135.29 4 0 0 1373.26 135.39 -5 0 0 1.20 0.40 -5 0 0 2.40 0.40 5 0 0 2.60 1.50 5 0 0 1.20 3.20 -6 0 0 20.70 8.60 6 0 0 0.10 1.70 6 0 0 0.60 3.60 -7 0 0 2.20 9.00 7 0 0 1.70 3.50 7 0 0 1.30 2.00 -8 0 0 26.90 10.70 -8 0 0 29.20 2.80 -8 0 0 26.10 2.70 8 0 0 15.80 4.50 8 -1 0 -0.20 2.60 8 -1 0 2.20 3.10 -8 1 0 13.70 11.20 -8 1 0 0.80 0.40 -8 1 0 1.50 0.40 7 -1 0 29.80 4.40 7 -1 0 22.00 3.70 -7 1 0 25.70 2.80 -7 1 0 48.90 11.60 6 -1 0 3.70 2.00 6 -1 0 7.40 2.90 -6 1 0 5.20 0.80 -6 1 0 16.90 8.30 -6 1 0 6.50 0.80 5 -1 0 277.77 24.30 5 -1 0 253.37 24.30 -5 1 0 229.28 24.10 -5 1 0 219.68 24.10 -5 1 0 234.18 24.90 4 -1 0 12.70 2.90 3 -1 0 1399.66 141.49 -3 1 0 1465.35 141.59 2 -1 0 110.19 10.70 2 -1 0 105.99 10.70 -2 1 0 99.99 11.60 -2 1 0 108.39 10.60 1 -1 0 19.20 33.80 -1 1 0 33.50 34.60 -1 1 0 -1.90 28.80 0 -1 0 70.79 6.60 0 -1 0 67.89 6.60 0 1 0 54.49 6.50 -1 -1 0 2524.55 241.18 1 1 0 2361.56 241.28 -2 -1 0 77.39 10.50 2 1 0 83.79 8.50 -3 -1 0 1698.43 167.68 3 1 0 1691.03 167.38 4 1 0 10.70 3.20 -5 -1 0 219.68 23.20 -5 -1 0 229.48 23.20 5 1 0 251.17 23.30 5 1 0 239.58 23.80 -6 -1 0 8.00 0.90 -6 -1 0 8.10 0.90 -6 -1 0 13.30 7.70 6 1 0 3.90 1.80 6 1 0 2.10 3.60 -7 -1 0 37.60 3.50 -7 -1 0 32.60 3.40 -7 -1 0 35.80 9.20 7 1 0 21.00 5.90 -8 -1 0 0.70 8.20 8 1 0 5.30 4.50 8 -2 0 4.20 3.00 8 -2 0 4.00 2.80 -8 2 0 9.20 12.40 -8 2 0 8.50 1.00 -8 2 0 6.40 1.00 7 -2 0 2.00 2.70 7 -2 0 -0.80 2.40 -7 2 0 25.80 10.30 6 -2 0 122.69 13.10 6 -2 0 120.29 13.00 -6 2 0 125.59 12.60 -6 2 0 124.19 12.60 -6 2 0 145.19 14.40 5 -2 0 0.80 1.90 5 -2 0 1.30 2.10 -5 2 0 1.40 0.40 -5 2 0 9.00 5.80 -5 2 0 1.90 0.50 -4 2 0 17.90 2.10 -4 2 0 19.80 2.00 3 -2 0 108.39 9.80 -3 2 0 94.79 9.60 -3 2 0 85.39 9.60 1 -2 0 128.19 13.00 1 -2 0 131.49 13.30 -1 -2 0 108.19 11.60 -1 -2 0 105.19 11.20 -1 -2 0 110.59 11.10 1 2 0 120.29 11.20 1 2 0 117.89 11.20 -2 -2 0 9999.00 986.90 -3 -2 0 230.88 22.00 3 2 0 192.28 21.10 -4 -2 0 36.90 7.50 4 2 0 34.00 5.00 -5 -2 0 4.60 5.80 5 2 0 4.80 3.50 -6 -2 0 159.58 17.80 6 2 0 153.58 16.80 -7 -2 0 15.10 7.70 7 2 0 1.50 3.90 -8 -2 0 8.70 9.70 8 2 0 3.30 4.90 8 -3 0 0.90 2.70 8 -3 0 2.60 3.70 -8 3 0 -4.60 12.20 -8 3 0 0.50 0.40 -8 3 0 0.30 0.30 7 -3 0 42.90 6.10 7 -3 0 44.80 6.70 -7 3 0 52.79 10.80 -7 3 0 51.59 5.10 -7 3 0 53.69 5.20 6 -3 0 0.60 3.30 6 -3 0 1.00 2.40 -6 3 0 22.70 7.30 5 -3 0 73.29 8.30 5 -3 0 81.69 7.80 -5 3 0 65.69 7.20 -5 3 0 69.79 7.20 4 -3 0 82.69 10.10 4 -3 0 95.99 10.50 -4 3 0 113.79 9.80 -4 3 0 94.29 9.70 3 -3 0 1123.69 114.19 3 -3 0 1186.98 114.19 2 -3 0 137.89 12.00 -2 3 0 100.99 11.90 -2 3 0 119.89 11.90 1 -3 0 2140.29 211.38 0 -3 0 2.20 2.90 0 -3 0 -0.10 1.10 0 -3 0 1.10 2.50 -1 -3 0 1882.11 185.28 -1 -3 0 1719.43 185.58 -1 -3 0 2029.70 185.48 -2 -3 0 145.49 15.00 -3 -3 0 896.51 99.29 3 3 0 1100.09 98.89 -4 -3 0 53.39 8.80 4 3 0 56.79 6.60 -5 -3 0 91.29 11.00 5 3 0 76.59 9.40 -6 -3 0 9.30 6.30 6 3 0 6.80 4.30 -7 -3 0 49.20 11.20 7 3 0 48.10 7.90 -8 -3 0 -2.10 9.60 8 3 0 -0.70 3.80 7 -4 0 -2.50 3.90 7 -4 0 -1.20 2.70 -7 4 0 1.30 0.50 -7 4 0 1.30 0.50 6 -4 0 17.80 4.20 6 -4 0 12.70 3.20 -6 4 0 16.10 1.80 -6 4 0 16.20 1.80 5 -4 0 15.90 3.50 5 -4 0 12.70 2.90 -5 4 0 10.90 1.40 -5 4 0 12.90 1.60 4 -4 0 478.05 43.00 -4 4 0 419.26 42.70 -4 4 0 396.16 42.70 3 -4 0 55.89 7.00 3 -4 0 72.89 7.60 -3 4 0 59.49 6.50 -3 4 0 71.29 6.60 2 -4 0 375.16 34.30 2 -4 0 349.67 34.20 -2 4 0 323.67 34.10 -2 4 0 326.87 34.10 1 -4 0 65.79 7.10 1 -4 0 70.69 6.50 -1 4 0 51.19 6.10 -1 4 0 59.19 6.10 0 -4 0 4931.31 474.15 0 -4 0 4673.73 474.15 -1 -4 0 71.59 7.00 -1 -4 0 72.19 7.90 1 4 0 64.59 6.90 1 4 0 68.49 6.90 -2 -4 0 386.76 35.10 -2 -4 0 377.16 35.90 2 4 0 340.17 34.60 2 4 0 304.17 34.60 -3 -4 0 48.50 9.70 -4 -4 0 494.95 49.90 4 4 0 488.25 48.90 -6 -4 0 12.90 7.90 6 4 0 11.90 3.90 -7 -4 0 5.30 8.70 7 4 0 0.50 4.30 7 -5 0 3.00 3.40 7 -5 0 7.60 3.10 -7 5 0 6.40 1.00 -7 5 0 4.80 0.90 6 -5 0 -0.50 2.60 6 -5 0 0.00 3.70 -6 5 0 1.60 0.50 -6 5 0 1.70 0.50 5 -5 0 145.79 15.50 5 -5 0 136.39 14.70 -5 5 0 145.59 14.20 -5 5 0 139.99 14.20 4 -5 0 22.70 4.00 4 -5 0 42.90 6.80 -4 5 0 25.90 2.80 -4 5 0 22.40 2.70 3 -5 0 141.19 13.70 3 -5 0 149.39 14.10 -3 5 0 123.29 13.40 -3 5 0 124.19 13.30 2 -5 0 72.39 9.10 2 -5 0 81.89 10.20 -2 5 0 91.69 8.80 -2 5 0 101.79 8.90 1 -5 0 489.05 43.60 1 -5 0 482.25 43.80 -1 5 0 389.16 43.40 -1 5 0 396.06 43.50 0 -5 0 34.80 5.20 0 -5 0 23.90 3.30 -1 -5 0 510.35 48.90 -1 -5 0 519.65 48.50 -1 -5 0 504.75 49.20 1 5 0 426.06 48.40 2 5 0 98.19 9.60 2 5 0 101.09 9.60 2 5 0 90.39 9.60 -3 -5 0 170.18 19.10 -5 -5 0 134.99 16.60 5 5 0 126.19 13.80 -6 -5 0 0.80 8.30 6 5 0 0.80 3.70 -7 -5 0 10.50 9.20 7 5 0 5.40 4.10 6 -6 0 21.80 6.80 -6 6 0 32.60 3.30 -6 6 0 32.00 3.40 5 -6 0 -0.60 2.60 5 -6 0 -0.70 4.70 -5 6 0 1.00 0.50 -5 6 0 0.20 0.40 4 -6 0 49.30 6.80 4 -6 0 40.40 8.40 -4 6 0 61.99 6.00 -4 6 0 69.19 6.10 3 -6 0 31.20 7.00 3 -6 0 19.60 3.70 -3 6 0 27.90 2.70 -3 6 0 22.40 2.70 2 -6 0 291.97 28.40 2 -6 0 330.07 28.80 -2 6 0 246.88 28.10 -2 6 0 268.77 28.20 1 -6 0 7.00 3.70 1 -6 0 9.50 2.30 -1 6 0 7.30 1.00 0 -6 0 110.69 12.40 0 -6 0 102.69 10.30 0 -6 0 95.39 11.20 0 6 0 91.39 9.90 0 6 0 100.59 9.90 -1 -6 0 7.70 3.60 -1 -6 0 10.60 2.30 -1 -6 0 20.90 6.20 1 6 0 11.90 1.30 1 6 0 10.70 1.30 -2 -6 0 282.87 28.00 -2 -6 0 287.07 27.40 2 6 0 246.58 26.50 2 6 0 269.47 26.50 2 6 0 258.17 26.50 -3 -6 0 57.59 11.70 -4 -6 0 44.60 10.70 4 6 0 37.90 6.10 -5 -6 0 -0.60 7.40 5 6 0 0.60 3.90 -6 -6 0 19.90 9.80 6 6 0 23.80 5.40 5 -7 0 5.80 3.60 5 -7 0 6.20 6.30 -5 7 0 11.40 1.50 -5 7 0 12.30 1.50 4 -7 0 10.50 6.40 4 -7 0 -1.20 2.90 -4 7 0 9.00 1.30 -4 7 0 10.10 1.30 3 -7 0 76.49 9.30 3 -7 0 89.19 10.60 -3 7 0 95.39 8.70 -3 7 0 79.79 8.70 2 -7 0 15.70 4.50 2 -7 0 17.20 3.40 -2 7 0 15.50 1.90 -2 7 0 16.60 1.90 1 -7 0 39.00 5.20 1 -7 0 46.70 7.70 -1 7 0 44.40 4.40 -1 7 0 42.20 4.40 0 -7 0 0.80 3.40 0 -7 0 0.60 2.10 0 -7 0 0.80 7.70 0 7 0 -0.10 0.30 0 7 0 0.10 0.30 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3.00 2 -3 10 -0.10 0.40 -3 3 -10 79.49 7.90 -3 3 -10 78.69 7.90 3 -3 10 75.19 7.90 3 -3 10 80.49 8.90 -4 3 -10 50.29 5.50 -4 3 -10 54.09 5.40 4 -3 10 55.79 5.50 -5 3 -10 52.59 5.50 -5 3 -10 52.79 5.50 5 -3 10 55.19 5.50 -6 3 -10 1.40 0.50 -6 3 -10 2.90 1.00 6 -3 10 2.40 0.70 6 -3 10 1.00 2.80 -7 3 -10 35.60 3.80 -7 3 -10 36.10 3.70 7 -3 10 35.10 3.80 7 -3 10 34.90 5.90 5 2 -10 0.10 0.40 5 2 -10 -0.60 1.20 -5 -2 10 4.70 7.70 -5 -2 10 0.40 0.40 4 2 -10 7.10 1.50 4 2 -10 10.00 1.10 -4 -2 10 -3.90 10.00 -4 -2 10 8.80 1.20 3 2 -10 0.80 0.40 3 2 -10 0.60 1.00 -3 -2 10 1.70 0.50 -3 -2 10 -0.40 9.30 2 2 -10 11.30 1.60 2 2 -10 11.50 1.30 -2 -2 10 11.20 1.40 -2 -2 10 6.00 8.60 1 2 -10 4.50 1.00 1 2 -10 3.60 0.60 -1 -2 10 -2.80 7.10 -1 -2 10 4.20 0.70 0 2 -10 3.70 0.80 0 2 -10 3.00 0.60 0 -2 10 1.80 3.00 0 -2 10 3.80 0.60 0 -2 10 4.00 6.70 -1 2 -10 0.00 0.80 -1 2 -10 -0.10 0.30 1 -2 10 0.40 0.40 1 -2 10 0.50 2.40 -2 2 -10 127.09 13.50 -2 2 -10 138.89 13.50 2 -2 10 144.39 14.30 2 -2 10 132.29 13.50 -3 2 -10 10.40 1.20 -3 2 -10 9.70 1.30 3 -2 10 10.90 1.30 -4 2 -10 94.69 9.30 4 -2 10 90.29 10.00 4 -2 10 91.79 9.30 -5 2 -10 0.10 0.40 -5 2 -10 -0.40 0.50 5 -2 10 1.80 2.80 5 -2 10 0.20 0.40 -6 2 -10 118.59 11.90 -6 2 -10 120.49 12.00 6 -2 10 127.59 12.00 6 -2 10 108.99 12.70 -7 2 -10 0.70 0.60 -7 2 -10 0.60 0.40 7 -2 10 -0.30 0.30 7 -2 10 -3.40 3.20 -8 2 -10 10.90 1.60 -8 2 -10 12.50 1.40 8 -2 10 13.90 1.60 8 -2 10 8.00 4.00 6 1 -10 -0.10 1.60 6 1 -10 1.10 0.50 -6 -1 10 -7.30 6.80 -6 -1 10 0.10 0.50 5 1 -10 7.70 1.20 5 1 -10 6.30 1.80 -5 -1 10 13.00 10.40 -5 -1 10 12.10 1.20 4 1 -10 5.90 1.50 4 1 -10 4.00 0.80 -4 -1 10 6.70 9.60 -4 -1 10 7.40 0.90 3 1 -10 45.40 4.80 3 1 -10 43.60 4.60 -3 -1 10 46.60 4.60 -3 -1 10 32.10 9.90 2 1 -10 4.70 0.70 2 1 -10 3.70 1.10 -2 -1 10 5.40 0.80 -2 -1 10 -5.50 7.70 1 1 -10 26.40 2.90 1 1 -10 23.70 2.70 -1 -1 10 27.70 2.80 -1 -1 10 34.70 8.50 0 1 -10 34.70 3.50 0 1 -10 31.90 3.30 0 -1 10 22.10 9.00 0 -1 10 31.50 3.40 -1 1 -10 17.60 2.00 -1 1 -10 21.90 2.20 1 -1 10 17.00 2.00 -2 1 -10 74.89 7.70 -2 1 -10 76.79 7.70 2 -1 10 77.79 7.70 -3 1 -10 76.69 7.40 -3 1 -10 74.19 7.50 3 -1 10 65.29 7.40 3 -1 10 81.89 8.20 -4 1 -10 7.40 1.20 -4 1 -10 7.50 1.00 4 -1 10 6.90 1.00 4 -1 10 6.70 2.80 -5 1 -10 127.19 13.00 -5 1 -10 119.19 13.00 5 -1 10 136.79 13.60 5 -1 10 140.19 13.10 -6 1 -10 7.30 1.30 -6 1 -10 7.70 1.00 6 -1 10 4.80 3.30 6 -1 10 7.60 1.10 -7 1 -10 38.80 4.20 -7 1 -10 41.70 4.20 7 -1 10 41.90 4.30 -8 1 -10 1.30 0.80 -8 1 -10 1.10 0.40 8 -1 10 0.90 0.50 8 -1 10 -0.10 3.00 6 0 -10 5.30 0.80 6 0 -10 2.90 1.90 -6 0 10 -2.90 9.60 -6 0 10 4.50 0.80 5 0 -10 0.20 0.40 5 0 -10 1.80 1.40 -5 0 10 5.40 9.50 4 0 -10 12.40 2.30 4 0 -10 13.90 1.70 -4 0 10 17.40 1.70 -4 0 10 9.80 7.70 3 0 -10 0.60 1.10 3 0 -10 -0.10 0.30 -3 0 10 -1.40 8.80 -3 0 10 0.50 0.40 2 0 -10 2.30 1.10 2 0 -10 2.50 0.60 -2 0 10 6.70 8.10 -2 0 10 3.30 0.60 1 0 -10 -0.40 1.00 1 0 -10 1.10 0.40 -1 0 10 0.30 0.40 0 0 -10 37.00 3.90 0 0 -10 41.80 4.00 0 0 10 34.00 3.90 0 0 10 46.00 7.80 -1 0 -10 0.20 0.30 -1 0 -10 0.80 0.80 1 0 10 0.00 0.30 1 0 10 -1.40 5.50 -2 0 -10 23.50 2.50 -2 0 -10 21.80 2.40 2 0 10 23.10 2.40 -3 0 -10 0.30 0.30 -3 0 -10 0.20 0.70 3 0 10 -0.20 0.30 3 0 10 -0.80 2.50 -4 0 -10 337.77 33.20 -4 0 -10 333.47 33.20 4 0 10 334.57 33.20 4 0 10 335.17 33.40 -5 0 -10 -0.20 0.30 -5 0 -10 -0.50 0.60 5 0 10 0.20 0.40 5 0 10 0.70 2.10 -6 0 -10 65.99 6.50 -6 0 -10 59.59 6.50 6 0 10 73.89 6.60 6 0 10 59.19 7.30 -7 0 -10 -0.30 0.20 -7 0 -10 0.70 0.70 7 0 10 1.80 2.60 7 0 10 0.00 0.30 -8 0 -10 27.60 3.20 -8 0 -10 30.00 3.10 8 0 10 33.60 3.20 8 0 10 29.70 5.00 -6 1 10 7.60 9.20 5 -1 -10 6.90 1.90 5 -1 -10 11.00 1.30 -5 1 10 4.30 7.90 -5 1 10 10.70 1.30 4 -1 -10 3.50 1.70 4 -1 -10 3.90 0.80 -4 1 10 12.40 9.20 -4 1 10 5.90 0.80 3 -1 -10 48.20 5.30 3 -1 -10 52.09 5.10 -3 1 10 57.19 11.30 -3 1 10 46.10 5.00 2 -1 -10 5.10 1.30 2 -1 -10 3.30 0.70 -2 1 10 11.90 6.80 -2 1 10 2.80 0.60 1 -1 -10 25.60 2.60 -1 1 10 36.50 7.60 -1 1 10 22.80 2.60 0 -1 -10 30.30 3.40 0 -1 -10 32.40 3.60 0 1 10 34.90 3.40 -1 -1 -10 20.20 2.30 -1 -1 -10 19.80 2.10 1 1 10 18.10 2.10 -2 -1 -10 76.29 8.00 -2 -1 -10 78.89 8.00 2 1 10 83.59 8.00 -3 -1 -10 68.29 6.80 -3 -1 -10 73.59 9.50 -3 -1 -10 64.79 6.80 3 1 10 66.59 6.80 -4 -1 -10 8.10 1.00 -4 -1 -10 7.80 1.20 -4 -1 -10 5.60 7.70 4 1 10 6.00 2.40 4 1 10 8.90 1.00 -5 -1 -10 124.49 11.80 -5 -1 -10 119.69 11.80 -5 -1 -10 90.19 14.90 5 1 10 117.19 12.30 5 1 10 122.69 11.80 -6 -1 -10 7.00 1.20 -6 -1 -10 6.00 10.10 -6 -1 -10 6.70 0.90 6 1 10 12.40 2.90 6 1 10 6.40 1.00 -7 -1 -10 36.90 3.70 -7 -1 -10 30.40 3.80 -7 -1 -10 27.80 9.90 7 1 10 36.60 5.30 7 1 10 41.70 3.80 -8 -1 -10 6.70 13.80 -8 -1 -10 1.10 0.40 -8 -1 -10 1.00 0.80 8 1 10 -0.20 2.90 8 1 10 0.90 0.40 5 -2 -10 0.40 0.50 5 -2 -10 1.40 1.90 -5 2 10 1.20 0.50 -5 2 10 -2.50 8.10 4 -2 -10 8.70 1.30 4 -2 -10 7.00 1.90 -4 2 10 11.10 1.30 -4 2 10 9.90 8.70 3 -2 -10 1.30 0.50 3 -2 -10 1.70 1.60 -3 2 10 6.90 9.80 -3 2 10 1.40 0.50 2 -2 -10 14.20 2.10 2 -2 -10 13.20 1.60 -2 2 10 12.90 1.50 -2 2 10 8.90 6.20 1 -2 -10 5.70 0.90 1 -2 -10 3.70 1.30 -1 2 10 -1.50 3.20 -1 2 10 6.10 0.80 0 -2 -10 4.10 0.70 0 -2 -10 3.40 1.10 0 2 10 5.30 4.40 0 2 10 3.50 0.60 -1 -2 -10 0.30 0.90 -1 -2 -10 0.90 0.40 1 2 10 0.70 0.40 -2 -2 -10 149.19 13.50 -2 -2 -10 135.89 13.50 -2 -2 -10 126.49 15.40 2 2 10 125.39 13.50 -3 -2 -10 -0.90 6.70 -3 -2 -10 9.60 1.10 -3 -2 -10 7.20 1.30 3 2 10 10.00 1.10 -4 -2 -10 88.79 9.20 -4 -2 -10 97.99 9.10 -4 -2 -10 78.09 12.40 4 2 10 90.39 9.70 4 2 10 91.59 9.10 -5 -2 -10 7.20 7.90 5 2 10 3.40 2.80 -6 -2 -10 109.49 10.70 -6 -2 -10 93.59 15.60 -6 -2 -10 106.79 10.80 6 2 10 106.39 11.60 6 2 10 110.69 10.70 -7 -2 -10 0.20 0.30 -7 -2 -10 -0.40 0.60 -7 -2 -10 9.50 9.30 7 2 10 -0.40 0.30 7 2 10 0.30 3.30 -8 -2 -10 9.40 13.60 8 2 10 8.70 3.60 5 -3 -10 3.40 0.80 5 -3 -10 1.10 2.00 -5 3 10 0.00 8.30 -5 3 10 5.10 0.80 4 -3 -10 0.10 0.50 4 -3 -10 -1.90 1.70 -4 3 10 1.70 11.20 -4 3 10 0.90 0.50 3 -3 -10 21.80 3.30 3 -3 -10 25.20 2.70 -3 3 10 25.00 8.70 -3 3 10 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0.90 -2 4 10 4.00 3.90 1 -4 -10 3.50 0.70 1 -4 -10 0.40 1.50 -1 4 10 3.00 0.60 -1 4 10 1.70 4.70 0 -4 -10 30.60 3.20 0 -4 -10 29.30 3.60 0 4 10 31.00 3.20 -1 -4 -10 0.70 0.40 -1 -4 -10 -0.80 6.10 -1 -4 -10 0.80 1.10 1 4 10 1.00 0.40 -2 -4 -10 27.40 3.40 -2 -4 -10 18.40 7.40 -2 -4 -10 29.40 3.00 2 4 10 30.80 3.00 -3 -4 -10 7.20 7.50 -3 -4 -10 2.90 0.60 -3 -4 -10 2.10 1.10 3 4 10 3.10 0.50 -4 -4 -10 92.79 13.10 -4 -4 -10 76.89 8.30 -4 -4 -10 80.39 8.20 4 4 10 86.09 8.20 -5 -4 -10 4.90 8.60 -5 -4 -10 5.90 0.80 -5 -4 -10 6.10 1.20 5 4 10 7.20 3.70 5 4 10 7.70 0.90 -6 -4 -10 23.40 2.40 -6 -4 -10 23.50 11.40 6 4 10 22.40 5.30 6 4 10 23.20 2.50 -7 -4 -10 -1.50 11.70 7 4 10 2.30 4.00 4 -5 -10 1.00 1.90 -4 5 10 1.90 0.60 -4 5 10 0.20 8.90 3 -5 -10 1.90 2.00 3 -5 -10 5.00 1.00 -3 5 10 3.00 7.00 -3 5 10 8.20 1.00 2 -5 -10 2.30 1.90 2 -5 -10 2.20 0.60 -2 5 10 -1.40 3.10 -2 5 10 1.60 0.60 1 -5 -10 19.70 2.10 1 -5 -10 13.70 2.80 -1 5 10 14.80 5.50 -1 5 10 18.20 2.00 0 -5 -10 3.60 0.70 0 -5 -10 1.50 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1.30 -5 1 -16 4.20 0.70 5 -1 16 5.30 0.90 5 -1 16 1.10 1.70 -6 1 -16 -0.30 1.00 -6 1 -16 -0.50 0.30 6 -1 16 0.40 0.40 6 -1 16 -1.20 2.70 2 0 -16 -0.20 1.30 2 0 -16 0.40 0.40 -2 0 16 3.60 8.70 -2 0 16 -0.30 0.50 1 0 -16 -0.50 0.40 1 0 -16 -0.30 1.30 -1 0 16 0.00 0.50 -1 0 16 -3.90 9.70 0 0 -16 -0.50 0.40 0 0 -16 -0.30 1.30 0 0 16 5.10 9.00 0 0 16 0.50 0.50 -1 0 -16 0.40 0.50 -1 0 -16 1.20 1.20 1 0 16 -0.40 0.40 1 0 16 -3.50 7.90 -2 0 -16 3.20 1.30 -2 0 -16 4.60 0.80 2 0 16 4.10 0.80 2 0 16 4.00 8.20 -3 0 -16 0.00 0.40 -3 0 -16 0.00 1.10 3 0 16 0.80 5.10 3 0 16 0.30 0.40 -4 0 -16 12.60 1.90 -4 0 -16 8.50 1.20 4 0 16 9.20 1.30 -5 0 -16 1.30 1.10 -5 0 -16 -0.20 0.30 5 0 16 -2.30 2.80 5 0 16 -0.10 0.40 -6 0 -16 4.30 1.20 -6 0 -16 4.40 0.80 6 0 16 2.10 3.50 6 0 16 5.30 0.90 2 -1 -16 -1.00 1.30 2 -1 -16 -0.20 0.50 -2 1 16 -0.30 0.50 -2 1 16 2.30 10.50 1 -1 -16 1.60 1.40 1 -1 -16 -0.20 0.40 -1 1 16 0.40 0.50 -1 1 16 -1.10 8.90 0 -1 -16 -0.10 0.40 0 -1 -16 0.60 1.30 0 1 16 0.50 0.50 0 1 16 6.10 7.90 -1 -1 -16 1.10 0.50 -1 -1 -16 0.20 1.20 1 1 16 0.20 0.50 1 1 16 -0.20 7.10 -2 -1 -16 -0.10 1.20 -2 -1 -16 1.50 0.60 2 1 16 1.30 0.60 2 1 16 4.20 4.80 -3 -1 -16 5.50 0.80 -3 -1 -16 4.50 1.20 3 1 16 5.30 6.40 3 1 16 4.40 0.80 -4 -1 -16 0.80 1.30 -4 -1 -16 -0.90 0.40 4 1 16 -0.10 0.40 4 1 16 -0.20 8.10 -5 -1 -16 5.20 0.80 -5 -1 -16 1.00 10.50 -5 -1 -16 5.30 1.30 5 1 16 4.70 0.80 -6 -1 -16 -0.30 0.40 -6 -1 -16 -0.50 1.10 6 1 16 -3.30 3.40 6 1 16 0.50 0.40 2 -2 -16 1.00 1.60 2 -2 -16 -0.60 0.40 -2 2 16 -0.30 0.50 -2 2 16 -2.50 11.70 1 -2 -16 -0.30 0.50 1 -2 -16 0.80 1.30 -1 2 16 2.90 8.30 -1 2 16 0.00 0.50 0 -2 -16 1.10 1.50 0 -2 -16 0.60 0.50 0 2 16 -2.20 7.40 0 2 16 0.50 0.60 -1 -2 -16 0.00 0.40 -1 -2 -16 0.30 1.30 1 2 16 0.70 0.50 1 2 16 -1.40 3.50 -2 -2 -16 1.70 1.30 -2 -2 -16 1.30 0.50 2 2 16 2.20 0.60 2 2 16 4.40 5.80 -3 -2 -16 0.40 0.40 -3 -2 -16 -1.50 1.20 3 2 16 3.00 7.70 3 2 16 0.80 0.50 -4 -2 -16 7.60 1.10 -4 -2 -16 3.90 1.30 4 2 16 7.60 1.10 -5 -2 -16 -0.60 1.00 -5 -2 -16 -9.30 9.80 -5 -2 -16 0.20 0.40 5 2 16 -0.10 0.40 1 -3 -16 0.20 0.50 1 -3 -16 -0.30 1.40 -1 3 16 -0.90 0.40 -1 3 16 3.70 6.40 0 -3 -16 0.60 0.50 0 -3 -16 -0.40 1.50 0 3 16 0.20 0.50 0 3 16 2.20 4.30 -1 -3 -16 0.30 1.20 -1 -3 -16 0.80 0.50 1 3 16 0.00 6.30 1 3 16 1.20 0.60 -2 -3 -16 -0.20 1.30 -2 -3 -16 0.50 0.50 2 3 16 -0.30 0.40 2 3 16 0.40 5.60 -3 -3 -16 2.50 1.30 -3 -3 -16 2.20 0.60 3 3 16 3.80 0.70 -4 -3 -16 -1.70 9.40 -4 -3 -16 -0.10 1.10 -4 -3 -16 0.10 0.40 4 3 16 0.30 0.50 -5 -3 -16 2.00 1.30 -5 -3 -16 2.90 0.70 -5 -3 -16 16.50 11.60 5 3 16 4.70 0.80 0 -4 -16 0.60 0.50 0 -4 -16 0.30 1.30 0 4 16 0.40 2.80 0 4 16 -0.20 0.50 -1 -4 -16 -0.20 0.40 -1 -4 -16 0.90 1.50 1 4 16 -1.80 4.80 1 4 16 -0.30 0.40 -2 -4 -16 2.80 0.60 -2 -4 -16 2.40 1.40 2 4 16 4.90 6.20 2 4 16 1.30 0.60 -3 -4 -16 -0.40 0.30 -3 -4 -16 0.40 1.30 3 4 16 -0.20 0.40 -4 -4 -16 6.80 10.10 -4 -4 -16 0.50 1.20 -4 -4 -16 1.80 0.50 4 4 16 1.70 0.60 0 3 -17 0.10 0.50 0 3 -17 1.50 1.30 0 -3 17 -0.80 0.40 -1 3 -17 0.30 1.20 -1 3 -17 0.00 0.40 1 -3 17 0.20 0.50 -2 3 -17 -0.50 0.30 -2 3 -17 0.70 1.10 2 -3 17 0.80 0.60 -3 3 -17 0.30 0.40 -3 3 -17 0.10 1.10 3 -3 17 1.70 3.00 3 -3 17 -0.10 0.40 -4 3 -17 1.30 1.20 -4 3 -17 0.40 0.40 4 -3 17 0.90 3.30 4 -3 17 1.00 0.50 1 2 -17 -0.40 1.40 1 2 -17 1.40 0.60 -1 -2 17 -0.50 0.50 -1 -2 17 0.00 10.00 0 2 -17 0.20 1.00 0 2 -17 -0.60 0.40 0 -2 17 -4.90 8.10 0 -2 17 0.50 0.50 -1 2 -17 0.50 0.50 -1 2 -17 -0.30 1.30 1 -2 17 -0.80 0.50 -2 2 -17 0.50 1.10 -2 2 -17 0.30 0.40 2 -2 17 0.00 0.50 -3 2 -17 -0.30 0.40 -3 2 -17 1.00 1.10 3 -2 17 0.80 0.50 3 -2 17 -1.10 2.90 -4 2 -17 2.00 1.30 -4 2 -17 2.30 0.60 4 -2 17 1.70 0.60 4 -2 17 0.40 3.60 -5 2 -17 0.10 1.00 -5 2 -17 -0.30 0.40 5 -2 17 -0.80 3.30 5 -2 17 0.70 0.40 1 1 -17 0.60 0.50 1 1 -17 1.50 1.40 -1 -1 17 -0.60 0.50 -1 -1 17 -3.80 10.30 0 1 -17 0.70 1.30 0 1 -17 0.30 0.40 0 -1 17 -0.10 0.50 0 -1 17 -1.60 8.50 -1 1 -17 0.50 1.10 -1 1 -17 -0.50 0.40 1 -1 17 -6.50 9.80 1 -1 17 -0.70 0.40 -2 1 -17 -0.10 1.20 -2 1 -17 0.60 0.50 2 -1 17 0.70 0.50 -3 1 -17 0.60 0.40 -3 1 -17 1.00 1.20 3 -1 17 0.40 0.50 -4 1 -17 -0.20 0.40 -4 1 -17 0.30 1.00 4 -1 17 0.40 0.50 4 -1 17 0.80 2.60 -5 1 -17 1.60 0.50 -5 1 -17 2.00 1.20 5 -1 17 1.40 0.60 5 -1 17 0.00 2.50 1 0 -17 -0.10 1.40 1 0 -17 -0.10 0.40 -1 0 17 -0.60 0.50 -1 0 17 3.20 9.30 0 0 -17 0.60 0.50 0 0 -17 -0.90 1.20 0 0 17 -0.50 0.50 0 0 17 6.80 12.20 -1 0 -17 0.20 1.20 -1 0 -17 -0.40 0.40 1 0 17 3.30 9.00 1 0 17 0.30 0.50 -2 0 -17 0.40 1.20 -2 0 -17 0.60 0.50 2 0 17 3.70 7.90 2 0 17 -0.20 0.50 -3 0 -17 -1.10 1.10 -3 0 -17 0.40 0.50 3 0 17 -0.10 0.50 3 0 17 5.30 7.10 -4 0 -17 2.10 1.30 -4 0 -17 1.40 0.60 4 0 17 2.10 0.60 -5 0 -17 -0.40 1.00 -5 0 -17 0.20 0.40 5 0 17 0.00 0.50 5 0 17 0.50 1.90 1 -1 -17 -0.50 1.50 1 -1 -17 0.30 0.50 -1 1 17 -5.50 12.70 -1 1 17 -0.50 0.50 0 -1 -17 0.00 0.40 0 -1 -17 -0.20 1.30 0 1 17 -8.50 8.90 0 1 17 -0.50 0.50 -1 -1 -17 0.00 1.20 -1 -1 -17 -0.20 0.40 1 1 17 -0.10 0.50 1 1 17 4.30 7.70 -2 -1 -17 0.40 0.50 -2 -1 -17 -0.10 1.30 2 1 17 -3.50 5.40 2 1 17 0.90 0.50 -3 -1 -17 0.20 0.50 -3 -1 -17 -0.80 1.10 3 1 17 1.30 0.60 3 1 17 0.10 7.60 -4 -1 -17 -0.50 0.50 -4 -1 -17 0.30 1.10 4 1 17 2.50 7.90 4 1 17 0.80 0.50 -5 -1 -17 3.00 1.30 -5 -1 -17 1.30 0.60 5 1 17 1.90 0.60 1 -2 -17 -0.10 0.40 1 -2 -17 0.10 1.40 -1 2 17 -0.60 0.50 -1 2 17 1.40 8.60 0 -2 -17 0.00 1.50 0 -2 -17 -0.40 0.40 0 2 17 -0.50 6.90 0 2 17 2.00 0.60 -1 -2 -17 -0.40 0.40 -1 -2 -17 -1.20 1.30 1 2 17 -0.60 0.40 1 2 17 -3.20 4.90 -2 -2 -17 0.60 1.30 -2 -2 -17 -0.20 0.40 2 2 17 0.60 7.40 2 2 17 -0.60 0.50 -3 -2 -17 0.10 1.30 -3 -2 -17 0.40 0.50 3 2 17 0.10 0.50 3 2 17 -2.20 6.80 -4 -2 -17 1.80 0.60 -4 -2 -17 2.70 1.40 4 2 17 2.30 0.60 4 2 17 3.30 7.70 -5 -2 -17 0.10 0.40 -5 -2 -17 -7.90 11.30 -5 -2 -17 0.50 1.00 5 2 17 -0.50 0.40 0 -3 -17 -2.30 1.50 0 -3 -17 0.50 0.50 0 3 17 0.20 5.80 0 3 17 0.00 0.50 -1 -3 -17 -0.40 0.40 -1 -3 -17 0.30 1.30 1 3 17 0.70 0.50 1 3 17 -0.60 3.40 -2 -3 -17 1.50 1.40 -2 -3 -17 -0.10 0.50 2 3 17 1.10 5.40 2 3 17 -0.10 0.50 -3 -3 -17 0.70 0.50 -3 -3 -17 1.20 1.20 3 3 17 0.40 0.50 3 3 17 -0.70 7.20 -4 -3 -17 -0.10 0.40 -4 -3 -17 0.90 1.20 4 3 17 0.40 0.50 -1 2 -18 -1.20 1.20 1 -2 18 0.10 0.50 1 -2 18 13.30 9.20 -2 2 -18 0.60 1.40 -2 2 -18 0.10 0.40 2 -2 18 0.90 0.60 -3 2 -18 0.80 1.10 -3 2 -18 0.60 0.50 3 -2 18 0.50 0.50 0 1 -18 0.20 0.50 0 1 -18 0.10 1.50 0 -1 18 -1.10 0.40 0 -1 18 -6.80 8.00 -1 1 -18 -0.20 0.50 -1 1 -18 -0.40 1.10 1 -1 18 -2.70 9.10 1 -1 18 0.70 0.50 -2 1 -18 -0.20 0.50 -2 1 -18 -1.20 1.20 2 -1 18 -0.80 0.50 -3 1 -18 0.50 1.30 -3 1 -18 0.80 0.50 3 -1 18 0.20 0.50 -4 1 -18 0.10 0.40 -4 1 -18 0.00 1.20 4 -1 18 0.90 0.50 0 0 -18 1.30 1.30 0 0 -18 0.30 0.50 0 0 18 0.00 0.50 0 0 18 0.70 11.70 -1 0 -18 0.00 0.50 -1 0 -18 -2.10 1.40 1 0 18 0.20 0.50 1 0 18 4.60 8.60 -2 0 -18 0.60 1.20 -2 0 -18 0.30 0.50 2 0 18 -0.10 0.40 2 0 18 -6.50 8.60 -3 0 -18 0.10 0.50 -3 0 -18 0.10 1.20 3 0 18 9.00 9.30 -4 0 -18 0.20 0.50 -4 0 -18 1.00 1.30 4 0 18 0.40 0.50 0 -1 -18 1.70 1.40 0 -1 -18 0.80 0.50 0 1 18 3.00 9.10 0 1 18 -0.80 0.40 -1 -1 -18 0.10 1.30 -1 -1 -18 -0.40 0.50 1 1 18 0.60 0.60 1 1 18 -1.30 8.00 -2 -1 -18 -0.40 0.50 -2 -1 -18 -1.30 1.30 2 1 18 1.70 8.00 2 1 18 0.30 0.50 -3 -1 -18 0.50 0.50 -3 -1 -18 0.70 1.10 3 1 18 -1.10 5.90 3 1 18 0.20 0.50 -4 -1 -18 0.80 0.50 -4 -1 -18 1.10 1.10 4 1 18 -3.10 7.30 4 1 18 -0.20 0.50 -1 -2 -18 -0.20 1.40 -1 -2 -18 0.30 0.50 1 2 18 0.60 0.50 1 2 18 -1.70 7.30 -2 -2 -18 -0.30 0.40 -2 -2 -18 -1.20 1.30 2 2 18 0.00 0.50 2 2 18 -0.50 4.20 -3 -2 -18 -0.10 0.50 -3 -2 -18 -1.10 1.20 3 2 18 -0.10 0.50 3 2 18 -9.70 7.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 88774 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group In01 In 0.000000 1.000000 0.500000 0.0853(6) Uani 0.202(15) 2 d S T P A 1 In02 In 0.500000 0.500000 0.500000 0.0858(6) Uani 0.245(15) 2 d S T P A 1 Cl1 Cl 0.5757(4) 0.4563(3) 0.34832(18) 0.1217(9) Uani 1 1 d . . . . . Cl2 Cl 0.0757(4) 1.0437(3) 0.34885(18) 0.1201(9) Uani 1 1 d . . . . . Cl3 Cl 0.2606(4) 0.7487(4) 0.4814(2) 0.1441(13) Uani 1 1 d . . . . . Cl4 Cl 0.7572(4) 0.7475(4) 0.4813(2) 0.1418(13) Uani 1 1 d . . . . . N2 N 0.5635(14) 1.0271(11) 0.3642(6) 0.119(3) Uani 1 1 d . U . . . N1 N 1.0673(14) 0.4736(11) 0.3644(6) 0.119(3) Uani 1 1 d . U . . . Cu1 Cu 0.500000 0.500000 0.500000 0.0858(6) Uani 0.755(15) 2 d S T P A 2 Cu2 Cu 0.000000 1.000000 0.500000 0.0853(6) Uani 0.798(15) 2 d S T P A 2 C1 C 1.123(4) 0.559(3) 0.2818(11) 0.218(8) Uani 1 1 d D U . . . C5 C 0.609(4) 0.941(2) 0.2808(10) 0.208(8) Uani 1 1 d D U . . . C2 C 1.054(5) 0.499(5) 0.2032(13) 0.308(12) Uani 1 1 d D U . . . C6 C 0.580(5) 1.027(4) 0.1990(12) 0.295(12) Uani 1 1 d D U . . . C7 C 0.721(6) 0.956(5) 0.1175(14) 0.374(16) Uani 1 1 d D U . . . C3 C 1.188(5) 0.567(5) 0.1201(15) 0.361(16) Uani 1 1 d D U . . . C4 C 1.050(7) 0.515(9) 0.065(2) 0.48(3) Uani 1 1 d D U . . . C8 C 0.636(9) 1.053(8) 0.049(2) 0.51(3) Uani 1 1 d D U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 In01 0.0680(8) 0.0635(7) 0.1296(10) 0.0012(5) -0.0337(5) 0.0012(5) In02 0.0675(8) 0.0642(7) 0.1307(10) -0.0008(5) -0.0334(5) 0.0017(4) Cl1 0.129(2) 0.0917(15) 0.1466(18) 0.0122(12) -0.0380(14) 0.0004(13) Cl2 0.127(2) 0.0923(15) 0.1440(18) -0.0102(12) -0.0388(14) 0.0072(13) Cl3 0.112(2) 0.160(3) 0.163(2) -0.0015(19) -0.0387(17) -0.049(2) Cl4 0.109(2) 0.154(3) 0.166(2) 0.0021(18) -0.0410(16) 0.049(2) N2 0.142(7) 0.088(5) 0.126(5) 0.000(4) -0.028(5) 0.002(5) N1 0.136(7) 0.092(5) 0.127(5) -0.002(4) -0.030(5) -0.003(5) Cu1 0.0675(8) 0.0642(7) 0.1307(10) -0.0008(5) -0.0334(5) 0.0017(4) Cu2 0.0680(8) 0.0635(7) 0.1296(10) 0.0012(5) -0.0337(5) 0.0012(5) C1 0.32(2) 0.186(15) 0.139(8) 0.021(9) -0.034(11) 0.014(15) C5 0.30(2) 0.178(14) 0.146(8) -0.030(8) -0.051(11) 0.025(14) C2 0.39(3) 0.38(3) 0.163(11) 0.035(15) -0.084(14) -0.01(2) C6 0.43(3) 0.31(2) 0.161(9) -0.035(12) -0.109(15) 0.06(2) C7 0.50(4) 0.47(4) 0.144(10) -0.030(17) -0.072(17) 0.05(3) C3 0.43(3) 0.50(4) 0.146(10) 0.016(19) -0.051(16) -0.01(3) C4 0.51(5) 0.76(7) 0.190(18) 0.01(3) -0.14(3) 0.02(5) C8 0.73(7) 0.61(6) 0.179(13) 0.02(3) -0.08(3) 0.20(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0034 0.0017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1549 0.1679 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3203 1.3289 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.6542 1.3759 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0065 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl2 In01 Cl2 180.0 . 2_576 ? Cl2 In01 Cl3 90.00(9) 2_576 2_576 ? Cl2 In01 Cl3 90.00(9) . . ? Cl2 In01 Cl3 90.00(9) 2_576 . ? Cl2 In01 Cl3 90.00(9) . 2_576 ? Cl2 In01 Cl4 90.03(10) 2_576 2_676 ? Cl2 In01 Cl4 90.03(10) . 1_455 ? Cl2 In01 Cl4 89.97(10) . 2_676 ? Cl2 In01 Cl4 89.97(10) 2_576 1_455 ? Cl3 In01 Cl3 180.0 . 2_576 ? Cl3 In01 Cl4 92.08(8) 2_576 1_455 ? Cl3 In01 Cl4 87.92(8) 2_576 2_676 ? Cl3 In01 Cl4 92.08(8) . 2_676 ? Cl3 In01 Cl4 87.92(7) . 1_455 ? Cl4 In01 Cl4 180.0 2_676 1_455 ? Cl1 In02 Cl1 180.00(15) . 2_666 ? Cl1 In02 Cl3 90.08(9) 2_666 . ? Cl1 In02 Cl3 89.92(9) 2_666 2_666 ? Cl1 In02 Cl3 89.92(9) . . ? Cl1 In02 Cl3 90.08(9) . 2_666 ? Cl1 In02 Cl4 90.10(10) . 2_666 ? Cl1 In02 Cl4 90.09(10) 2_666 . ? Cl1 In02 Cl4 89.91(10) . . ? Cl1 In02 Cl4 89.90(10) 2_666 2_666 ? Cl3 In02 Cl3 180.0 2_666 . ? Cl4 In02 Cl3 87.98(8) . . ? Cl4 In02 Cl3 87.98(8) 2_666 2_666 ? Cl4 In02 Cl3 92.02(8) . 2_666 ? Cl4 In02 Cl3 92.02(8) 2_666 . ? Cl4 In02 Cl4 180.0 2_666 . ? In02 Cl3 In01 167.99(14) . . ? Cu1 Cl3 Cu2 167.99(14) . . ? In02 Cl4 In01 167.94(13) . 1_655 ? Cl1 Cu1 Cl1 180.00(15) . 2_666 ? Cl1 Cu1 Cl3 90.08(9) 2_666 . ? Cl1 Cu1 Cl3 89.92(9) . . ? Cl1 Cu1 Cl3 90.08(9) . 2_666 ? Cl1 Cu1 Cl3 89.92(9) 2_666 2_666 ? Cl1 Cu1 Cl4 90.09(10) 2_666 . ? Cl1 Cu1 Cl4 89.91(10) . . ? Cl1 Cu1 Cl4 89.90(10) 2_666 2_666 ? Cl1 Cu1 Cl4 90.10(10) . 2_666 ? Cl3 Cu1 Cl3 180.0 2_666 . ? Cl4 Cu1 Cl3 87.98(8) 2_666 2_666 ? Cl4 Cu1 Cl3 92.02(8) . 2_666 ? Cl4 Cu1 Cl3 92.02(8) 2_666 . ? Cl4 Cu1 Cl3 87.98(8) . . ? Cl4 Cu1 Cl4 180.0 2_666 . ? Cl2 Cu2 Cl2 180.0 . 2_576 ? Cl2 Cu2 Cl3 90.00(9) . . ? Cl2 Cu2 Cl3 90.00(9) 2_576 . ? Cl2 Cu2 Cl3 90.00(9) . 2_576 ? Cl2 Cu2 Cl3 90.00(9) 2_576 2_576 ? Cl2 Cu2 Cl4 89.97(10) . 2_676 ? Cl2 Cu2 Cl4 90.03(10) 2_576 2_676 ? Cl2 Cu2 Cl4 90.03(10) . 1_455 ? Cl2 Cu2 Cl4 89.97(10) 2_576 1_455 ? Cl3 Cu2 Cl3 180.0 . 2_576 ? Cl3 Cu2 Cl4 87.92(7) . 1_455 ? Cl3 Cu2 Cl4 92.08(8) . 2_676 ? Cl3 Cu2 Cl4 92.08(8) 2_576 1_455 ? Cl3 Cu2 Cl4 87.92(8) 2_576 2_676 ? Cl4 Cu2 Cl4 180.0 2_676 1_455 ? N1 C1 C2 120.6(18) . . ? N2 C5 C6 121.2(16) . . ? C1 C2 C3 107(2) . . ? C5 C6 C7 109(2) . . ? C6 C7 C8 95(2) . . ? C2 C3 C4 90(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag In01 Cl2 2.300(3) . ? In01 Cl2 2.300(3) 2_576 ? In01 Cl3 2.692(3) . ? In01 Cl3 2.692(3) 2_576 ? In01 Cl4 2.708(4) 2_676 ? In01 Cl4 2.708(4) 1_455 ? In02 Cl1 2.307(3) . ? In02 Cl1 2.307(3) 2_666 ? In02 Cl3 2.666(3) . ? In02 Cl3 2.666(3) 2_666 ? In02 Cl4 2.658(4) . ? In02 Cl4 2.658(4) 2_666 ? Cl1 Cu1 2.307(3) . ? Cl2 Cu2 2.300(3) . ? Cl3 Cu1 2.666(3) . ? Cl3 Cu2 2.692(3) . ? Cl4 Cu1 2.658(4) . ? N2 C5 1.419(17) . ? N1 C1 1.409(18) . ? C1 C2 1.508(18) . ? C5 C6 1.492(17) . ? C2 C3 1.520(19) . ? C6 C7 1.537(19) . ? C7 C8 1.554(19) . ? C3 C4 1.542(19) . ?